4-N-[2-(dimethylamino)ethyl]-1-N-[4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-pyridinyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine

C26H33N7O3 — CID 167100524

About 4-N-[2-(dimethylamino)ethyl]-1-N-[4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-pyridinyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine

4-N-[2-(dimethylamino)ethyl]-1-N-[4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-pyridinyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine (PubChem CID 167100524) has the molecular formula C26H33N7O3 and a molecular weight of 491.60 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)ethyl]-1-N-[4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-pyridinyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[2-(dimethylamino)ethyl]-1-N-[4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-pyridinyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
• PubChem CID: 167100524
• Molecular Formula: C26H33N7O3
• Molecular Weight: 491.60 g/mol
• Exact Mass: 491.26
• IUPAC Name: 4-N-[2-(dimethylamino)ethyl]-1-N-[4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-pyridinyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
• SMILES: COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1cc(N2CC(C)(C)c3ncccc32)ccn1
• InChI: InChI=1S/C26H33N7O3/c1-26(2)17-32(20-8-7-10-28-25(20)26)18-9-11-27-24(14-18)29-19-15-22(33(34)35)21(16-23(19)36-6)31(5)13-12-30(3)4/h7-11,14-16H,12-13,17H2,1-6H3,(H,27,29)
• InChIKey: MNAXWQJTFZIKSL-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 99.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.60
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(dimethylamino)ethyl]-1-N-[4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-pyridinyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

The IUPAC name of 4-N-[2-(dimethylamino)ethyl]-1-N-[4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-pyridinyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine (CID 167100524) is 4-N-[2-(dimethylamino)ethyl]-1-N-[4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-pyridinyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine.

What is the SMILES notation for 4-N-[2-(dimethylamino)ethyl]-1-N-[4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-pyridinyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

The canonical SMILES for 4-N-[2-(dimethylamino)ethyl]-1-N-[4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-pyridinyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1cc(N2CC(C)(C)c3ncccc32)ccn1.

What is the InChIKey of 4-N-[2-(dimethylamino)ethyl]-1-N-[4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-pyridinyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

The InChIKey is MNAXWQJTFZIKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O3/c1-26(2)17-32(20-8-7-10-28-25(20)26)18-9-11-27-24(14-18)29-19-15-22(33(34)35)21(16-23(19)36-6)31(5)13-12-30(3)4/h7-11,14-16H,12-13,17H2,1-6H3,(H,27,29).

What are the key properties of 4-N-[2-(dimethylamino)ethyl]-1-N-[4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-pyridinyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

4-N-[2-(dimethylamino)ethyl]-1-N-[4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-pyridinyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine has a molecular weight of 491.60 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-(dimethylamino)ethyl]-1-N-[4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-pyridinyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 167100524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).